6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

C9H12BrN3S — CID 106431829

IUPAC6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1cc(Br)ncn1
InChIInChI=1S/C9H12BrN3S/c1-2-4-14-5-3-11-9-6-8(10)12-7-13-9/h2,6-7H,1,3-5H2,(H,11,12,13)
InChIKeyBKUFIJLHDUVIOS-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.57
Rot. Bonds6

About 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106431829) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
PubChem CID106431829
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1cc(Br)ncn1
InChIInChI=1S/C9H12BrN3S/c1-2-4-14-5-3-11-9-6-8(10)12-7-13-9/h2,6-7H,1,3-5H2,(H,11,12,13)
InChIKeyBKUFIJLHDUVIOS-UHFFFAOYSA-N
XLogP2.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-but-3-enylpyrimidin-4-amine
CID 106196154
5-bromo-N-(2-prop-2-enylsulfanylethyl)pyridin-3-amine
CID 103702794
6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 114187837
6-chloro-2-N-(2-prop-2-enylsulfanylethyl)pyridine-2,4-diamine
CID 104924087
6-chloro-N-(2-prop-2-enylsulfanylethyl)-5-propylpyrimidin-4-amine
CID 106431886
6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 106431901
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429401
6-bromo-N-(2-methylidenebutyl)pyrimidin-4-amine
CID 131054209
6-bromo-N-but-2-ynylpyrimidin-4-amine
CID 106195780
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
6-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195023
2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 104924081

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (CID 106431829) is 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is C=CCSCCNc1cc(Br)ncn1.
What is the InChIKey of 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is BKUFIJLHDUVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-2-4-14-5-3-11-9-6-8(10)12-7-13-9/h2,6-7H,1,3-5H2,(H,11,12,13).
What are the key properties of 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 274.19 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106431829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).